Wannier spread functionals in CP2K

Pouya Partovi p.pa... at gmail.com
Fri Feb 12 10:10:24 CET 2016


Hi everyone,

It appears (at least to me) that the localization of the Wannier orbitals 
in CP2K should be based on the work of Berghold et al., Phys. Rev. B 61, 10040 
(2000). However, in the output, after the localization phase, the code 
prints:

"Spread Functional sum_in -w_i ln(|z_in|^2) sum_in w_i(1-|z_in|^2)"

which are the spread functionals (Berghold et al., Eq. (13) and (14)) 
introduced by Resta (Phys. Rev. Lett. 82, 370 (1999)) and Silvestrelli 
(Phys. Rev. B 59, 9703 (1999)), respectively. The Berghold et al.'s 
introduced spread functional, however, reads

"sum_in w_i(1-|z_in|)" (Berghold et al., Eq. (12))

and has not been mentioned in the code, as far as I could get.

Could anyone please clarify which functional is exactly used in the code? 
Or perhaps I'm missing a point here?

Thanks in advance,
Pouya
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